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CHEMBRIDGE-ZINC02181902

 MMsINC code: MMs00703752
Type: Tautomer
Formula: C19H25FN2
SMILES:   Fc1ccccc1CCNCc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H25FN2/c1-3-22(4-2)18-11-9-16(10-12-18)15-21-14-13-17-7-5-6-8-19(17)20/h5-12,21H,3-4,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.421 g/mol  logS: -3.83156  SlogP: 4.27057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330062  Sterimol/B1: 2.30436  Sterimol/B2: 3.22993  Sterimol/B3: 3.65808
  Sterimol/B4: 6.63428  Sterimol/L: 18.769 
 
 Surface and Volume Properties
  Accessible surface: 601.727  Positive charged surface: 395.421  Negative charged surface: 206.306  Volume: 323.125
  Hydrophobic surface: 523.07  Hydrophilic surface: 78.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00703751
CHEMBRIDGE-ZINC02181902